N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 328762
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(N2CCN(CC(=O)NCc3nc(nc(c3)O)C)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H21N7O2/c1-12-20-13(9-14(24)21-12)10-19-15(25)11-22-5-7-23(8-6-22)16-17-3-2-4-18-16/h2-4,9H,5-8,10-11H2,1H3,(H,19,25)(H,20,21,24)
• InChIKey: IQONLMZZFLJFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.919427
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.07967294
• LogD (pH = 7.4): 0.43066978
• Log P: 0.43762958
• 摩尔折射率: 93.624 cm^3
• 极化性: 34.80301 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.29
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5